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概要配置情報関連するPDBエントリー

J1X

概要
表記:3-(1H-pyrazol-1-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide
組成式:C18 H12 F3 N7 O
電荷:0
化学式量:399.329 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.013-(1H-pyrazol-1-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide
OpenEye OEToolkits2.0.73-pyrazol-1-yl-~{N}-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01C(=O)(c1cc(C(F)(F)F)cc(c1)n2cccn2)Nc3cccc(c3)c4nnnn4
InChIInChI1.03InChI=1S/C18H12F3N7O/c19-18(20,21)13-7-12(9-15(10-13)28-6-2-5-22-28)17(29)23-14-4-1-3-11(8-14)16-24-26-27-25-16/h1-10H,(H,23,29)(H,24,25,26,27)
InChIKeyInChI1.03ZMYXPNSTNVZUGF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)c1cc(cc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3)n4cccn4
SMILESCACTVS3.385FC(F)(F)c1cc(cc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3)n4cccn4
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(cc(c1)NC(=O)c2cc(cc(c2)n3cccn3)C(F)(F)F)c4[nH]nnn4
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)NC(=O)c2cc(cc(c2)n3cccn3)C(F)(F)F)c4[nH]nnn4

218500

件を2024-04-17に公開中

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